![CAS 94944-70-4 1-[4-(1,2,3,4-TETRAHYDROXYBUTYL)-1H-IMIDAZOL-2-YL]ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/94944-70-4.gif)
CAS RN: 94944-70-4
1-[4-(1,2,3,4-TETRAHYDROXYBUTYL)-1H-IMIDAZOL-2-YL]ETHANONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250524 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS94944-70-4
- Purity/Analytical Methods: >99.0%
94944-70-4 / 1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
Basic Information
CAS
94944-70-4
Multi CAS
Yes
Molecular Formula
C9H14N2O5
Molecular Weight
230.220000
Exact Mass
230.090272
InChI
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
InChIKey
CQSIXFHVGKMLGQ-BWZBUEFSSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
52.65
TPSA
126.67
LogP / Solubility
WLOGP
-1.64
MLOGP
-1.44
XLogP3
-2.7
Consensus LogP
-1.93
Log S (ESOL)
-0.14
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.4
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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